Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field
Yujia Pang, Wenliang Li, Jingping Zhang
A novel type of porous organic frameworks, based on Mg-porphyrin, with diamond-like topology, named POF-Mgs is computationally designed, and the gas uptakes of CO2, H2, N2, and H2O in POF-Mgs are investigated by Grand canonical Monte Carlo simulations based on first-principles derived force fields (FF). The FF, which describes the interactions between POF-Mgs and gases, are fitted by dispersion corrected double-hybrid density functional theory, B2PLYP-D3. The good agreement between the obtained FF and the first-principle energies data confirms the reliability of the FF. Furthermore our simulation shows the presence of a small amount of H2O (≤ 0.01 kPa) does not much affect the adsorption quantity of CO2, but the presence of higher partial pressure of H2O (≥ 0.1 kPa) results in the CO2 adsorption decrease significantly. The good performance of POF-Mgs in the simulation inspires us to design novel porous materials experimentally for gas adsorption and purification. © 2017 Wiley Periodicals, Inc. Recently, porphyrinic metal organic frameworks as a novel type of porous organic frameworks (POFs) have attracted great research attention. In this work, a series of designed diamond-like Mg-porphyrin-based POFs are obtained by the combination of organic fragments. The gas uptakes of CO2, H2, N2, and H2O in POF-Mgs are investigated. The good performance of POF-Mgs in the simulations inspires us to design novel porous materials experimentally for gas adsorption and purification.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24858

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.